[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate

C12H14F6O5 — CID 25211903

IUPAC[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O5/c1-6(2)8(20)22-5-7(19)23-9(3,4)10(21,11(13,14)15)12(16,17)18/h21H,1,5H2,2-4H3
InChIKeyJKLLUWWFWZQQHL-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.28
Rot. Bonds5

About [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate

[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate (PubChem CID 25211903) has the molecular formula C12H14F6O5 and a molecular weight of 352.23 g/mol. Its IUPAC name is [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate
PubChem CID25211903
Molecular FormulaC12H14F6O5
Molecular Weight352.23 g/mol
Exact Mass352.07
IUPAC Name[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O5/c1-6(2)8(20)22-5-7(19)23-9(3,4)10(21,11(13,14)15)12(16,17)18/h21H,1,5H2,2-4H3
InChIKeyJKLLUWWFWZQQHL-UHFFFAOYSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate (CID 25211903) is [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate?
The InChIKey is JKLLUWWFWZQQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O5/c1-6(2)8(20)22-5-7(19)23-9(3,4)10(21,11(13,14)15)12(16,17)18/h21H,1,5H2,2-4H3.
What are the key properties of [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate?
[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate has a molecular weight of 352.23 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 25211903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).